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Information card for entry 2237781
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| Coordinates | 2237781.cif |
|---|---|
| Structure factors | 2237781.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-(5-chloro-1-methyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)acetate |
|---|---|
| Formula | C12 H10 Cl N O3 |
| Calculated formula | C12 H10 Cl N O3 |
| SMILES | c1(ccc2c(c1)C(=C\C(=O)OC)/C(=O)N2C)Cl |
| Title of publication | Methyl 2-(5-chloro-1-methyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)acetate |
| Authors of publication | Kannan, Piskala Subburaman; Yuvaraj, PanneerSelvam; Manivannan, Karthikeyan; Reddy, Boreddy S. R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o856 |
| a | 8.4709 ± 0.0007 Å |
| b | 17.1658 ± 0.0013 Å |
| c | 7.9481 ± 0.0006 Å |
| α | 90° |
| β | 107.228 ± 0.004° |
| γ | 90° |
| Cell volume | 1103.88 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237781.cif 2237781.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237781.cif 2237781.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237781.cif 2237781.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237781.cif 2237781.hkl |
| 86445 | 2013-07-11 | cif/ Adding structures of 2237781 via cif-deposit CGI script. |
2237781.cif |
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Users of the data should acknowledge the original authors of the
structural data.